ACCESSION: MSBNK-Antwerp_Univ-METOX_P101401_EF88
RECORD_TITLE: METHIONINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+
DATE: 2021.12.14
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1014

CH$NAME: METHIONINE
CH$NAME: (2S)-2-amino-4-methylsulfanylbutanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₅H₁₁NO₂S
CH$EXACT_MASS: 149.05105
CH$SMILES: CSCC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
CH$LINK: CAS 63-68-3
CH$LINK: CHEBI 16643
CH$LINK: KEGG D00019
CH$LINK: PUBCHEM CID:6137
CH$LINK: INCHIKEY FFEARJCKVFRZRR-BYPYZUCNSA-N
CH$LINK: CHEMSPIDER 5907
CH$LINK: COMPTOX DTXSID5040548

AC$INSTRUMENT: Agilent 6530 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-992
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.216 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 150.0583
MS$FOCUSED_ION: PRECURSOR_M/Z 150.0583
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 630184
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0

PK$SPLASH: splash10-08fr-9000000000-c6abde414c72af7b5245
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0383 C3H5+ 1 41.0386 -5.72
  44.0498 C2H6N+ 1 44.0495 6.56
  44.9787 CHS+ 1 44.9793 -14.2
  45.0328 C2H5O+ 1 45.0335 -15.34
  45.9876 CH2S+ 1 45.9872 8.24
  46.0288 CH4NO+ 1 46.0287 0.84
  49.0099 CH5S+ 1 49.0106 -15.58
  53.0381 C4H5+ 1 53.0386 -8.56
  56.0491 C3H6N+ 1 56.0495 -6.67
  58.9942 C2H3S+ 1 58.995 -13.23
  61.0103 C2H5S+ 1 61.0106 -5.58
  62.0377 C2H6O2+ 1 62.0362 24.31
  75.9944 C5O+ 1 75.9944 0.29
  84.044 C4H6NO+ 1 84.0444 -4.24
  85.0278 C4H5O2+ 1 85.0284 -7.45
  87.0256 C4H7S+ 1 87.0263 -8.46
  102.0533 C4H8NO2+ 1 102.055 -15.99
  104.0508 C4H10NS+ 1 104.0528 -19.29
  150.0598 C5H12NO2S+ 1 150.0583 9.7
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  41.0383 320.8 8
  44.0498 680.4 18
  44.9787 793.3 21
  45.0328 750.2 20
  45.9876 799.3 21
  46.0288 511.8 14
  49.0099 240.6 6
  53.0381 268.1 7
  56.0491 33396.1 917
  58.9942 384.1 10
  61.0103 36367.4 999
  62.0377 46.9 1
  75.9944 75.3 2
  84.044 1243.9 34
  85.0278 522.5 14
  87.0256 2573 70
  102.0533 1124.4 30
  104.0508 2279 62
  150.0598 157.2 4
//